logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC00914475

 MMsINC code: MMs00217563
Type: Tautomer
Formula: C24H21N3O4
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccncc
1
InChI:   InChI=1/C24H21N3O4/c1-15-12-18(31-2)5-6-19(15)22(28)20-21(17-7-10-25-11-8-17)27(24(30)23(20)29)14-16-4-3-9-26-13-16/h3-13,21,28H,14H2,1-2H3/b22-20-/t21-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=123.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.63852  SlogP: 3.77742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153303  Sterimol/B1: 2.55396  Sterimol/B2: 2.81247  Sterimol/B3: 5.52831
  Sterimol/B4: 7.68747  Sterimol/L: 15.2714 
 
 Surface and Volume Properties
  Accessible surface: 592.889  Positive charged surface: 409.294  Negative charged surface: 183.595  Volume: 385.75
  Hydrophobic surface: 434.765  Hydrophilic surface: 158.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00217562
ASINEX-ZINC00914475